methyl 4-(5-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 823671
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1c(noc1CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C23H26N4O3/c1-16-5-4-6-20(17(16)2)27-13-11-26(12-14-27)15-21-24-22(25-30-21)18-7-9-19(10-8-18)23(28)29-3/h4-10H,11-15H2,1-3H3
• InChIKey: QVJRWDKGJHNZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.073588
• LogD (pH = 7.4): 5.073045
• Log P: 5.126032
• 摩尔折射率: 128.6112 cm^3
• 极化性: 44.403378 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.56
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5